The HSAB principle from a finite-temperature grand-canonical perspective

被引：0
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作者：
Ramón Alain Miranda-Quintana
Taewon David Kim
Carlos Cárdenas
Paul W. Ayers
机构：
[1] McMaster University,Department of Chemistry and Chemical Biology
[2] Universidad de Chile,Departamento de Física, Facultad de Ciencias
[3] Centro para el desarrollo de la Nanociencias y Nanotecnología,undefined
[4] CEDENNA,undefined
来源：
Theoretical Chemistry Accounts | 2017年 / 136卷
关键词：
Conceptual DFT; Hard/soft acid/base principle; Finite-temperature; Grand-canonical ensemble;
D O I：
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摘要：
We provide a new proof for Pearson’s hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number of electrons. Instead, we use the more physically grounded finite-temperature formulation of the grand-canonical ensemble. We show that under the usual assumptions regarding the chemical potentials and hardnesses of the involved species, the HSAB rule holds for a wide range of temperatures.
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